REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1jg5_1_A DATA FIRST_RESID 1 DATA SEQUENCE PYLLISTQIR MEVGPTMVGD EHSDPELMQQ LGASKRRVLG NNFYEYYVND DATA SEQUENCE PPRIVLDKLE CRGFRVLSMT GVGQTLVWCL HKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.215 177.300 -0.142 0.000 1.155 1 P CA 0.000 63.047 63.100 -0.087 0.000 0.800 1 P CB 0.000 31.705 31.700 0.009 0.000 0.726 2 Y N 0.249 120.669 120.300 0.199 0.000 2.567 2 Y HA 0.749 5.298 4.550 -0.001 0.000 0.333 2 Y C -0.006 175.986 175.900 0.153 0.000 1.106 2 Y CA -0.975 57.262 58.100 0.228 0.000 1.157 2 Y CB 1.666 40.238 38.460 0.187 0.000 1.277 2 Y HN 0.245 nan 8.280 nan 0.000 0.490 3 L N 1.907 123.298 121.223 0.280 0.000 2.455 3 L HA 0.558 4.897 4.340 -0.001 0.000 0.264 3 L C -1.649 175.283 176.870 0.102 0.000 0.968 3 L CA -0.586 54.289 54.840 0.059 0.000 0.827 3 L CB 1.981 43.891 42.059 -0.249 0.000 1.317 3 L HN 0.479 nan 8.230 nan 0.000 0.407 4 L N 5.603 126.871 121.223 0.076 0.000 2.333 4 L HA 0.711 5.051 4.340 -0.001 0.000 0.280 4 L C -0.481 176.448 176.870 0.098 0.000 1.004 4 L CA -0.596 54.306 54.840 0.104 0.000 0.820 4 L CB 1.698 43.808 42.059 0.084 0.000 1.247 4 L HN 0.571 nan 8.230 nan 0.000 0.416 5 I N 0.548 121.213 120.570 0.158 0.000 2.828 5 I HA 0.923 5.092 4.170 -0.001 0.000 0.302 5 I C -0.384 175.916 176.117 0.304 0.000 1.101 5 I CA -0.347 61.050 61.300 0.161 0.000 1.031 5 I CB 2.454 40.491 38.000 0.062 0.000 1.231 5 I HN 0.635 nan 8.210 nan 0.000 0.427 6 S N 2.362 118.226 115.700 0.273 0.000 2.638 6 S HA 0.813 5.283 4.470 -0.001 0.000 0.274 6 S C -0.757 174.021 174.600 0.297 0.000 1.157 6 S CA -0.596 57.803 58.200 0.331 0.000 0.826 6 S CB 2.047 65.358 63.200 0.185 0.000 1.139 6 S HN 1.004 nan 8.310 nan 0.000 0.474 7 T N 0.643 115.377 114.554 0.301 0.000 2.885 7 T HA 0.459 4.808 4.350 -0.001 0.000 0.322 7 T C -1.957 172.835 174.700 0.152 0.000 1.387 7 T CA -0.510 61.725 62.100 0.225 0.000 1.041 7 T CB 1.726 70.761 68.868 0.278 0.000 1.287 7 T HN 0.623 nan 8.240 nan 0.000 0.491 8 Q N 2.165 122.029 119.800 0.105 0.000 2.259 8 Q HA 0.426 4.765 4.340 -0.001 0.000 0.246 8 Q C 0.034 176.074 176.000 0.067 0.000 0.920 8 Q CA -0.626 55.218 55.803 0.068 0.000 0.895 8 Q CB 1.149 29.915 28.738 0.048 0.000 1.220 8 Q HN 0.608 nan 8.270 nan 0.000 0.439 9 I N 2.408 123.006 120.570 0.045 0.000 2.815 9 I HA -0.129 4.041 4.170 -0.001 0.000 0.291 9 I C 0.968 177.110 176.117 0.041 0.000 1.209 9 I CA 0.689 62.014 61.300 0.043 0.000 1.431 9 I CB 0.213 38.226 38.000 0.023 0.000 1.351 9 I HN 0.204 nan 8.210 nan 0.000 0.585 10 R N 6.842 127.368 120.500 0.044 0.000 2.582 10 R HA 0.185 4.524 4.340 -0.001 0.000 0.271 10 R C 1.117 177.463 176.300 0.077 0.000 1.078 10 R CA -0.377 55.754 56.100 0.052 0.000 1.127 10 R CB 0.517 30.842 30.300 0.042 0.000 1.038 10 R HN 0.732 nan 8.270 nan 0.000 0.500 11 M N -0.118 119.540 119.600 0.097 0.000 2.492 11 M HA 0.010 4.489 4.480 -0.001 0.000 0.262 11 M C 0.371 176.736 176.300 0.107 0.000 1.090 11 M CA 1.515 56.902 55.300 0.146 0.000 1.110 11 M CB -0.079 32.642 32.600 0.202 0.000 1.407 11 M HN 0.357 nan 8.290 nan 0.000 0.470 12 E N 1.721 121.965 120.200 0.074 0.000 2.409 12 E HA -0.002 4.348 4.350 -0.001 0.000 0.198 12 E C 0.753 177.378 176.600 0.041 0.000 1.024 12 E CA 0.782 57.213 56.400 0.052 0.000 0.861 12 E CB -0.062 29.662 29.700 0.041 0.000 0.788 12 E HN 0.664 nan 8.360 nan 0.000 0.521 13 V N -4.068 115.875 119.914 0.048 0.000 3.126 13 V HA 0.841 4.961 4.120 -0.001 0.000 0.314 13 V C 0.613 176.737 176.094 0.050 0.000 1.138 13 V CA -0.769 61.556 62.300 0.041 0.000 1.034 13 V CB 1.427 33.273 31.823 0.038 0.000 1.075 13 V HN -0.024 nan 8.190 nan 0.000 0.442 14 G N 0.288 109.117 108.800 0.049 0.000 2.531 14 G HA2 0.703 4.663 3.960 -0.001 0.000 0.281 14 G HA3 0.703 4.663 3.960 -0.001 0.000 0.281 14 G C -2.436 172.507 174.900 0.072 0.000 1.382 14 G CA -1.205 43.934 45.100 0.064 0.000 1.045 14 G HN 0.831 nan 8.290 nan 0.000 0.533 15 P HA 0.314 nan 4.420 nan 0.000 0.276 15 P C -0.816 176.561 177.300 0.129 0.000 1.261 15 P CA -0.026 63.158 63.100 0.140 0.000 0.800 15 P CB 1.266 33.090 31.700 0.207 0.000 1.066 16 T N 2.189 116.826 114.554 0.138 0.000 2.807 16 T HA 0.410 4.760 4.350 -0.001 0.000 0.279 16 T C 0.154 174.949 174.700 0.157 0.000 0.993 16 T CA -0.498 61.670 62.100 0.114 0.000 0.970 16 T CB 0.516 69.404 68.868 0.034 0.000 0.950 16 T HN 0.222 nan 8.240 nan 0.000 0.441 17 M N 3.609 123.308 119.600 0.164 0.000 2.180 17 M HA 0.270 4.749 4.480 -0.001 0.000 0.358 17 M C 1.132 177.519 176.300 0.146 0.000 1.233 17 M CA -0.759 54.654 55.300 0.189 0.000 1.114 17 M CB 0.437 33.143 32.600 0.176 0.000 1.594 17 M HN 0.520 nan 8.290 nan 0.000 0.467 18 V N -0.243 119.762 119.914 0.152 0.000 3.432 18 V HA 0.748 4.867 4.120 -0.001 0.000 0.298 18 V C 0.441 176.584 176.094 0.081 0.000 1.464 18 V CA 0.395 62.740 62.300 0.074 0.000 1.046 18 V CB 0.180 32.008 31.823 0.008 0.000 0.887 18 V HN 0.954 nan 8.190 nan 0.000 0.441 19 G N 0.454 109.365 108.800 0.185 0.000 2.387 19 G HA2 0.403 4.363 3.960 -0.001 0.000 0.294 19 G HA3 0.403 4.363 3.960 -0.001 0.000 0.294 19 G C -1.690 173.395 174.900 0.307 0.000 1.509 19 G CA -0.061 45.161 45.100 0.204 0.000 0.806 19 G HN 0.320 nan 8.290 nan 0.000 0.546 20 D N -0.596 119.950 120.400 0.244 0.000 2.511 20 D HA 0.228 4.868 4.640 -0.001 0.000 0.276 20 D C 0.671 177.138 176.300 0.278 0.000 1.220 20 D CA -0.396 53.733 54.000 0.215 0.000 1.077 20 D CB 1.682 42.563 40.800 0.134 0.000 1.126 20 D HN 0.485 nan 8.370 nan 0.000 0.583 21 E N -0.886 119.394 120.200 0.133 0.000 2.204 21 E HA -0.189 4.161 4.350 -0.001 0.000 0.195 21 E C 0.996 177.504 176.600 -0.154 0.000 0.990 21 E CA 1.180 57.553 56.400 -0.045 0.000 0.821 21 E CB -0.242 29.308 29.700 -0.250 0.000 0.750 21 E HN 0.489 nan 8.360 nan 0.000 0.477 22 H N -0.593 118.584 119.070 0.179 0.000 2.549 22 H HA 0.228 4.783 4.556 -0.001 0.000 0.279 22 H C 0.138 175.527 175.328 0.101 0.000 1.018 22 H CA -0.339 55.785 56.048 0.126 0.000 1.175 22 H CB 0.579 30.390 29.762 0.083 0.000 1.485 22 H HN -0.130 nan 8.280 nan 0.000 0.543 23 S N 1.287 117.094 115.700 0.179 0.000 2.566 23 S HA -0.095 4.374 4.470 -0.001 0.000 0.280 23 S C 0.371 174.943 174.600 -0.048 0.000 1.343 23 S CA -0.335 57.883 58.200 0.031 0.000 1.036 23 S CB 0.374 63.522 63.200 -0.086 0.000 0.866 23 S HN 0.439 nan 8.310 nan 0.000 0.526 24 D N 2.788 123.152 120.400 -0.059 0.000 2.502 24 D HA 0.002 4.641 4.640 -0.001 0.000 0.249 24 D C -1.074 175.142 176.300 -0.141 0.000 1.188 24 D CA -1.595 52.372 54.000 -0.055 0.000 0.890 24 D CB 0.826 41.612 40.800 -0.024 0.000 1.140 24 D HN 0.144 nan 8.370 nan 0.000 0.505 25 P HA -0.126 nan 4.420 nan 0.000 0.220 25 P C 0.699 177.945 177.300 -0.089 0.000 1.148 25 P CA 1.006 64.047 63.100 -0.098 0.000 0.803 25 P CB 0.381 32.081 31.700 0.000 0.000 0.782 26 E N -0.613 119.551 120.200 -0.061 0.000 2.158 26 E HA -0.082 4.267 4.350 -0.001 0.000 0.191 26 E C 2.005 178.569 176.600 -0.060 0.000 0.982 26 E CA 0.345 56.719 56.400 -0.044 0.000 0.823 26 E CB -0.445 29.242 29.700 -0.021 0.000 0.766 26 E HN 0.127 nan 8.360 nan 0.000 0.468 27 L N 0.725 121.899 121.223 -0.081 0.000 2.044 27 L HA -0.099 4.240 4.340 -0.001 0.000 0.205 27 L C 2.065 178.848 176.870 -0.146 0.000 1.075 27 L CA 1.515 56.302 54.840 -0.088 0.000 0.747 27 L CB -0.229 41.779 42.059 -0.085 0.000 0.903 27 L HN 0.070 nan 8.230 nan 0.000 0.435 28 M N -0.672 118.781 119.600 -0.244 0.000 2.149 28 M HA -0.248 4.232 4.480 -0.001 0.000 0.261 28 M C 2.270 178.482 176.300 -0.147 0.000 1.064 28 M CA 1.750 56.867 55.300 -0.306 0.000 1.102 28 M CB -1.347 30.819 32.600 -0.724 0.000 1.369 28 M HN 0.535 nan 8.290 nan 0.000 0.408 29 Q N 0.355 120.093 119.800 -0.104 0.000 2.046 29 Q HA -0.206 4.133 4.340 -0.001 0.000 0.200 29 Q C 1.970 177.941 176.000 -0.049 0.000 0.975 29 Q CA 1.516 57.289 55.803 -0.049 0.000 0.836 29 Q CB -0.041 28.679 28.738 -0.031 0.000 0.896 29 Q HN 0.546 nan 8.270 nan 0.000 0.428 30 Q N -0.095 119.674 119.800 -0.052 0.000 2.248 30 Q HA -0.126 4.214 4.340 -0.001 0.000 0.208 30 Q C 1.710 177.681 176.000 -0.047 0.000 0.984 30 Q CA 1.151 56.930 55.803 -0.040 0.000 0.875 30 Q CB 0.061 28.781 28.738 -0.031 0.000 0.910 30 Q HN 0.442 nan 8.270 nan 0.000 0.433 31 L N -1.611 119.572 121.223 -0.066 0.000 2.592 31 L HA 0.219 4.558 4.340 -0.001 0.000 0.227 31 L C 1.019 177.849 176.870 -0.067 0.000 1.127 31 L CA 0.244 55.042 54.840 -0.070 0.000 0.884 31 L CB 0.113 42.118 42.059 -0.090 0.000 1.065 31 L HN 0.317 nan 8.230 nan 0.000 0.457 32 G N 1.057 109.821 108.800 -0.061 0.000 2.198 32 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.257 32 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.257 32 G C 0.262 175.108 174.900 -0.091 0.000 1.042 32 G CA 0.164 45.226 45.100 -0.063 0.000 0.791 32 G HN 0.492 nan 8.290 nan 0.000 0.502 33 A N -0.475 122.303 122.820 -0.070 0.000 2.302 33 A HA 0.874 5.193 4.320 -0.001 0.000 0.285 33 A C 0.577 178.164 177.584 0.004 0.000 1.105 33 A CA 0.512 52.510 52.037 -0.066 0.000 0.816 33 A CB 1.090 20.101 19.000 0.019 0.000 1.067 33 A HN 1.025 nan 8.150 nan 0.000 0.489 34 S N 0.311 115.943 115.700 -0.114 0.000 2.532 34 S HA 0.468 4.938 4.470 -0.001 0.000 0.301 34 S C -0.351 174.273 174.600 0.040 0.000 1.083 34 S CA -0.704 57.476 58.200 -0.033 0.000 1.025 34 S CB 1.491 64.610 63.200 -0.136 0.000 1.056 34 S HN 0.679 nan 8.310 nan 0.000 0.494 35 K N 2.062 122.431 120.400 -0.052 0.000 2.201 35 K HA 0.487 4.806 4.320 -0.001 0.000 0.278 35 K C -0.213 176.415 176.600 0.047 0.000 1.027 35 K CA -0.490 55.645 56.287 -0.254 0.000 0.909 35 K CB 0.520 32.783 32.500 -0.395 0.000 1.062 35 K HN 0.795 nan 8.250 nan 0.000 0.465 36 R N 1.941 122.495 120.500 0.091 0.000 2.752 36 R HA 0.426 4.766 4.340 -0.001 0.000 0.271 36 R C -1.620 174.595 176.300 -0.141 0.000 1.026 36 R CA -1.200 54.937 56.100 0.063 0.000 0.901 36 R CB 1.230 31.554 30.300 0.041 0.000 1.243 36 R HN 0.508 nan 8.270 nan 0.000 0.463 37 R N 1.844 122.145 120.500 -0.332 0.000 2.473 37 R HA 0.362 4.702 4.340 -0.001 0.000 0.303 37 R C -1.343 174.702 176.300 -0.425 0.000 1.002 37 R CA -0.640 55.084 56.100 -0.627 0.000 0.884 37 R CB 2.073 31.701 30.300 -1.120 0.000 1.173 37 R HN 0.479 nan 8.270 nan 0.000 0.464 38 V N 5.646 125.309 119.914 -0.418 0.000 2.555 38 V HA 0.127 4.247 4.120 -0.001 0.000 0.286 38 V C 0.680 176.587 176.094 -0.310 0.000 1.044 38 V CA -0.601 61.508 62.300 -0.319 0.000 1.026 38 V CB 1.055 32.704 31.823 -0.291 0.000 0.981 38 V HN 0.625 nan 8.190 nan 0.000 0.480 39 L N 4.480 125.569 121.223 -0.223 0.000 2.499 39 L HA 0.298 4.637 4.340 -0.001 0.000 0.273 39 L C 1.394 178.162 176.870 -0.169 0.000 1.195 39 L CA 1.703 56.432 54.840 -0.184 0.000 0.882 39 L CB -0.310 41.672 42.059 -0.129 0.000 1.133 39 L HN 1.067 nan 8.230 nan 0.000 0.483 40 G N 3.369 112.073 108.800 -0.160 0.000 2.238 40 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.217 40 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.217 40 G C 0.367 175.176 174.900 -0.152 0.000 0.996 40 G CA -0.194 44.831 45.100 -0.125 0.000 0.632 40 G HN 0.606 nan 8.290 nan 0.000 0.503 41 N N 0.597 119.135 118.700 -0.269 0.000 2.417 41 N HA 0.530 5.269 4.740 -0.001 0.000 0.300 41 N C -0.327 174.943 175.510 -0.400 0.000 1.102 41 N CA -0.256 52.543 53.050 -0.417 0.000 0.886 41 N CB 0.765 38.719 38.487 -0.888 0.000 1.203 41 N HN 0.341 nan 8.380 nan 0.000 0.496 42 N N 0.951 119.496 118.700 -0.258 0.000 2.598 42 N HA 0.227 4.967 4.740 -0.001 0.000 0.309 42 N C -1.536 173.980 175.510 0.009 0.000 1.645 42 N CA -0.569 52.408 53.050 -0.121 0.000 0.936 42 N CB -0.074 38.416 38.487 0.005 0.000 1.323 42 N HN 0.382 nan 8.380 nan 0.000 0.497 43 F N -3.339 116.545 119.950 -0.110 0.000 2.678 43 F HA 0.557 5.084 4.527 -0.001 0.000 0.308 43 F C -1.474 174.226 175.800 -0.166 0.000 1.118 43 F CA -1.903 56.072 58.000 -0.041 0.000 0.959 43 F CB 0.693 39.700 39.000 0.012 0.000 1.305 43 F HN -0.180 nan 8.300 nan 0.000 0.443 44 Y N 1.198 121.595 120.300 0.162 0.000 2.335 44 Y HA 0.552 5.101 4.550 -0.001 0.000 0.323 44 Y C 0.254 176.249 175.900 0.159 0.000 1.224 44 Y CA -0.183 57.933 58.100 0.026 0.000 1.241 44 Y CB 1.465 39.877 38.460 -0.079 0.000 1.235 44 Y HN 0.747 nan 8.280 nan 0.000 0.492 45 E N 0.305 120.596 120.200 0.151 0.000 2.429 45 E HA 0.444 4.794 4.350 -0.001 0.000 0.276 45 E C -2.182 174.451 176.600 0.054 0.000 0.953 45 E CA -1.066 55.447 56.400 0.189 0.000 0.787 45 E CB 1.728 31.598 29.700 0.284 0.000 1.307 45 E HN 0.507 nan 8.360 nan 0.000 0.458 46 Y N 0.531 120.960 120.300 0.214 0.000 2.387 46 Y HA 0.479 5.028 4.550 -0.001 0.000 0.336 46 Y C -0.540 175.502 175.900 0.238 0.000 1.067 46 Y CA -0.437 57.774 58.100 0.185 0.000 1.114 46 Y CB 1.579 40.087 38.460 0.081 0.000 1.208 46 Y HN 0.579 nan 8.280 nan 0.000 0.458 47 Y N 0.546 120.952 120.300 0.177 0.000 2.655 47 Y HA 0.846 5.396 4.550 -0.001 0.000 0.336 47 Y C -1.685 174.263 175.900 0.080 0.000 1.154 47 Y CA -1.733 56.431 58.100 0.106 0.000 1.055 47 Y CB 1.125 39.627 38.460 0.069 0.000 1.295 47 Y HN 0.422 nan 8.280 nan 0.000 0.465 48 V N -1.353 118.528 119.914 -0.054 0.000 3.114 48 V HA 0.516 4.635 4.120 -0.001 0.000 0.308 48 V C -0.898 175.221 176.094 0.041 0.000 1.168 48 V CA -0.970 61.243 62.300 -0.145 0.000 1.015 48 V CB 2.031 33.805 31.823 -0.082 0.000 1.050 48 V HN 0.976 nan 8.190 nan 0.000 0.433 49 N N 0.346 119.059 118.700 0.021 0.000 2.412 49 N HA 0.078 4.817 4.740 -0.001 0.000 0.184 49 N C -0.221 175.315 175.510 0.043 0.000 1.101 49 N CA 0.092 53.192 53.050 0.082 0.000 0.881 49 N CB 0.122 38.653 38.487 0.073 0.000 0.969 49 N HN 0.767 nan 8.380 nan 0.000 0.459 50 D N 2.039 122.445 120.400 0.011 0.000 2.372 50 D HA 0.068 4.707 4.640 -0.001 0.000 0.243 50 D C -2.142 174.155 176.300 -0.006 0.000 1.121 50 D CA -1.081 52.915 54.000 -0.006 0.000 0.898 50 D CB 0.687 41.469 40.800 -0.030 0.000 1.202 50 D HN 0.121 nan 8.370 nan 0.000 0.428 51 P HA 0.082 nan 4.420 nan 0.000 0.272 51 P C -2.112 175.148 177.300 -0.068 0.000 1.230 51 P CA -1.197 61.896 63.100 -0.010 0.000 0.788 51 P CB 0.395 32.096 31.700 0.001 0.000 0.949 52 P HA -0.192 nan 4.420 nan 0.000 0.216 52 P C 1.807 178.908 177.300 -0.332 0.000 1.157 52 P CA 1.851 64.761 63.100 -0.316 0.000 0.880 52 P CB -0.213 31.217 31.700 -0.449 0.000 0.791 53 R N -0.280 120.102 120.500 -0.196 0.000 2.096 53 R HA -0.168 4.172 4.340 -0.001 0.000 0.240 53 R C 2.041 178.264 176.300 -0.129 0.000 1.139 53 R CA 1.745 57.757 56.100 -0.147 0.000 0.952 53 R CB -0.754 29.511 30.300 -0.059 0.000 0.854 53 R HN 0.065 nan 8.270 nan 0.000 0.436 54 I N 0.635 121.145 120.570 -0.100 0.000 2.226 54 I HA -0.212 3.958 4.170 -0.001 0.000 0.245 54 I C 2.375 178.432 176.117 -0.099 0.000 1.100 54 I CA 1.090 62.343 61.300 -0.078 0.000 1.374 54 I CB -0.931 37.035 38.000 -0.056 0.000 1.057 54 I HN 0.104 nan 8.210 nan 0.000 0.413 55 V N 0.897 120.729 119.914 -0.136 0.000 2.427 55 V HA -0.217 3.902 4.120 -0.001 0.000 0.248 55 V C 2.590 178.584 176.094 -0.166 0.000 1.051 55 V CA 1.165 63.377 62.300 -0.146 0.000 1.048 55 V CB -0.514 31.209 31.823 -0.167 0.000 0.666 55 V HN 0.315 nan 8.190 nan 0.000 0.456 56 L N -0.213 120.876 121.223 -0.224 0.000 2.046 56 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 56 L C 2.393 179.203 176.870 -0.100 0.000 1.077 56 L CA 1.639 56.359 54.840 -0.201 0.000 0.747 56 L CB -0.793 41.105 42.059 -0.269 0.000 0.896 56 L HN 0.323 nan 8.230 nan 0.000 0.432 57 D N 0.314 120.663 120.400 -0.085 0.000 2.097 57 D HA -0.162 4.477 4.640 -0.001 0.000 0.195 57 D C 2.221 178.502 176.300 -0.033 0.000 0.989 57 D CA 1.182 55.154 54.000 -0.046 0.000 0.827 57 D CB -0.062 40.713 40.800 -0.041 0.000 0.966 57 D HN 0.226 nan 8.370 nan 0.000 0.456 58 K N 0.110 120.483 120.400 -0.045 0.000 2.063 58 K HA -0.073 4.246 4.320 -0.001 0.000 0.208 58 K C 2.262 178.856 176.600 -0.009 0.000 1.048 58 K CA 0.625 56.893 56.287 -0.032 0.000 0.928 58 K CB -0.197 32.275 32.500 -0.047 0.000 0.713 58 K HN 0.163 nan 8.250 nan 0.000 0.442 59 L N 0.864 122.077 121.223 -0.017 0.000 2.201 59 L HA -0.159 4.180 4.340 -0.001 0.000 0.212 59 L C 2.522 179.468 176.870 0.126 0.000 1.105 59 L CA 0.995 55.864 54.840 0.047 0.000 0.775 59 L CB -0.284 41.759 42.059 -0.027 0.000 0.913 59 L HN 0.281 nan 8.230 nan 0.000 0.440 60 E N -0.234 120.002 120.200 0.060 0.000 2.110 60 E HA -0.238 4.112 4.350 -0.001 0.000 0.193 60 E C 2.234 178.856 176.600 0.036 0.000 0.988 60 E CA 1.496 57.928 56.400 0.052 0.000 0.804 60 E CB 0.008 29.722 29.700 0.023 0.000 0.745 60 E HN 0.555 nan 8.360 nan 0.000 0.458 61 C N 0.445 119.761 119.300 0.027 0.000 2.432 61 C HA 0.021 4.480 4.460 -0.001 0.000 0.282 61 C C 2.126 177.129 174.990 0.022 0.000 1.388 61 C CA 0.336 59.363 59.018 0.014 0.000 1.777 61 C CB -1.003 26.741 27.740 0.006 0.000 1.882 61 C HN 0.260 nan 8.230 nan 0.000 0.520 62 R N 0.046 120.584 120.500 0.064 0.000 2.427 62 R HA 0.287 4.627 4.340 -0.001 0.000 0.262 62 R C 1.442 177.744 176.300 0.005 0.000 0.943 62 R CA 0.659 56.806 56.100 0.079 0.000 1.081 62 R CB -0.223 30.185 30.300 0.179 0.000 1.166 62 R HN 0.453 nan 8.270 nan 0.000 0.534 63 G N -0.702 108.075 108.800 -0.039 0.000 2.157 63 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.239 63 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.239 63 G C -0.115 174.602 174.900 -0.305 0.000 0.982 63 G CA -0.414 44.574 45.100 -0.187 0.000 0.650 63 G HN 0.219 nan 8.290 nan 0.000 0.527 64 F N 1.271 121.186 119.950 -0.059 0.000 2.399 64 F HA 0.703 5.230 4.527 -0.001 0.000 0.334 64 F C 1.029 176.819 175.800 -0.016 0.000 1.097 64 F CA -0.478 57.491 58.000 -0.052 0.000 1.076 64 F CB 1.222 40.194 39.000 -0.047 0.000 1.162 64 F HN 0.318 nan 8.300 nan 0.000 0.495 65 R N 1.451 122.060 120.500 0.181 0.000 2.686 65 R HA 0.733 5.073 4.340 -0.001 0.000 0.286 65 R C -1.961 174.448 176.300 0.181 0.000 0.969 65 R CA -0.938 55.247 56.100 0.141 0.000 0.898 65 R CB 1.372 31.729 30.300 0.095 0.000 1.183 65 R HN 0.389 nan 8.270 nan 0.000 0.456 66 V N 4.954 124.964 119.914 0.160 0.000 2.446 66 V HA 0.017 4.136 4.120 -0.001 0.000 0.276 66 V C 1.278 177.483 176.094 0.184 0.000 1.030 66 V CA 0.116 62.535 62.300 0.198 0.000 1.033 66 V CB 0.711 32.665 31.823 0.219 0.000 0.993 66 V HN 0.772 nan 8.190 nan 0.000 0.477 67 L N 3.369 124.714 121.223 0.203 0.000 2.221 67 L HA 0.226 4.566 4.340 -0.001 0.000 0.202 67 L C 1.060 178.005 176.870 0.126 0.000 1.074 67 L CA 0.829 55.765 54.840 0.161 0.000 0.795 67 L CB 0.373 42.547 42.059 0.191 0.000 0.960 67 L HN 0.692 nan 8.230 nan 0.000 0.458 68 S N -0.772 115.010 115.700 0.137 0.000 2.570 68 S HA 0.628 5.098 4.470 -0.001 0.000 0.270 68 S C -1.324 173.305 174.600 0.048 0.000 1.149 68 S CA -0.615 57.629 58.200 0.073 0.000 0.837 68 S CB 1.940 65.165 63.200 0.042 0.000 1.124 68 S HN 0.101 nan 8.310 nan 0.000 0.465 69 M N 2.932 122.494 119.600 -0.064 0.000 2.371 69 M HA 0.606 5.086 4.480 -0.001 0.000 0.287 69 M C -1.446 174.703 176.300 -0.252 0.000 1.149 69 M CA -0.055 55.077 55.300 -0.281 0.000 0.929 69 M CB 1.943 34.285 32.600 -0.429 0.000 1.683 69 M HN 0.719 nan 8.290 nan 0.000 0.470 70 T N 2.068 116.442 114.554 -0.300 0.000 2.816 70 T HA 0.859 5.208 4.350 -0.001 0.000 0.299 70 T C -1.016 173.544 174.700 -0.233 0.000 1.230 70 T CA -0.237 61.738 62.100 -0.208 0.000 1.007 70 T CB 1.979 70.772 68.868 -0.126 0.000 1.289 70 T HN 0.945 nan 8.240 nan 0.000 0.508 71 G N 0.154 108.858 108.800 -0.159 0.000 2.448 71 G HA2 0.684 4.643 3.960 -0.001 0.000 0.324 71 G HA3 0.684 4.643 3.960 -0.001 0.000 0.324 71 G C -1.493 173.355 174.900 -0.087 0.000 1.203 71 G CA -0.557 44.463 45.100 -0.135 0.000 0.954 71 G HN 0.932 nan 8.290 nan 0.000 0.480 72 V N 1.998 121.871 119.914 -0.068 0.000 2.653 72 V HA 0.671 4.790 4.120 -0.001 0.000 0.298 72 V C 0.723 176.799 176.094 -0.030 0.000 1.097 72 V CA 1.265 63.538 62.300 -0.044 0.000 0.908 72 V CB 0.897 32.697 31.823 -0.040 0.000 1.024 72 V HN 2.438 nan 8.190 nan 0.000 0.435 73 G N 6.125 114.911 108.800 -0.024 0.000 2.543 73 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.286 73 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.286 73 G C 0.346 175.236 174.900 -0.016 0.000 1.153 73 G CA 0.838 45.929 45.100 -0.015 0.000 0.968 73 G HN 1.033 nan 8.290 nan 0.000 0.544 74 Q N 0.485 120.279 119.800 -0.009 0.000 2.155 74 Q HA 0.315 4.655 4.340 -0.001 0.000 0.220 74 Q C -0.193 175.805 176.000 -0.003 0.000 0.819 74 Q CA 0.227 56.026 55.803 -0.006 0.000 1.032 74 Q CB 1.190 29.929 28.738 0.002 0.000 1.151 74 Q HN 0.419 nan 8.270 nan 0.000 0.487 75 T N 1.181 115.729 114.554 -0.011 0.000 2.799 75 T HA 0.437 4.787 4.350 -0.001 0.000 0.286 75 T C -0.324 174.342 174.700 -0.056 0.000 0.973 75 T CA -0.301 61.796 62.100 -0.005 0.000 1.035 75 T CB 1.031 69.904 68.868 0.008 0.000 0.932 75 T HN 0.122 nan 8.240 nan 0.000 0.469 76 L N 3.692 124.874 121.223 -0.068 0.000 2.295 76 L HA 0.648 4.987 4.340 -0.001 0.000 0.285 76 L C -0.589 176.117 176.870 -0.273 0.000 1.035 76 L CA -0.813 53.863 54.840 -0.273 0.000 0.806 76 L CB 1.400 43.242 42.059 -0.361 0.000 1.214 76 L HN 0.349 nan 8.230 nan 0.000 0.426 77 V N 1.739 121.422 119.914 -0.385 0.000 2.680 77 V HA 0.479 4.598 4.120 -0.001 0.000 0.309 77 V C -0.852 175.098 176.094 -0.240 0.000 1.052 77 V CA -0.737 61.480 62.300 -0.139 0.000 0.908 77 V CB 2.279 34.071 31.823 -0.051 0.000 1.001 77 V HN 0.626 nan 8.190 nan 0.000 0.431 78 W N 2.071 123.388 121.300 0.028 0.000 2.702 78 W HA 0.505 5.164 4.660 -0.000 0.000 0.331 78 W C -0.637 175.912 176.519 0.051 0.000 1.049 78 W CA -0.692 56.675 57.345 0.038 0.000 1.230 78 W CB 2.031 31.513 29.460 0.036 0.000 1.408 78 W HN 0.628 nan 8.180 nan 0.000 0.492 79 C N 5.959 125.427 119.300 0.280 0.000 2.264 79 C HA 0.720 5.179 4.460 -0.001 0.000 0.324 79 C C -0.299 174.869 174.990 0.296 0.000 1.267 79 C CA -0.230 58.934 59.018 0.243 0.000 1.618 79 C CB -1.206 26.639 27.740 0.174 0.000 2.278 79 C HN 0.499 nan 8.230 nan 0.000 0.499 80 L N 6.325 127.726 121.223 0.297 0.000 2.322 80 L HA 0.684 5.023 4.340 -0.001 0.000 0.269 80 L C 0.298 177.425 176.870 0.429 0.000 1.012 80 L CA -0.229 54.802 54.840 0.320 0.000 0.815 80 L CB 1.175 43.366 42.059 0.220 0.000 1.295 80 L HN 0.713 nan 8.230 nan 0.000 0.438 81 H N 1.966 121.187 119.070 0.252 0.000 2.928 81 H HA 0.603 5.159 4.556 -0.000 0.000 0.371 81 H C -1.722 173.555 175.328 -0.085 0.000 1.186 81 H CA -0.846 55.201 56.048 -0.001 0.000 1.134 81 H CB 2.489 32.130 29.762 -0.202 0.000 1.824 81 H HN 0.637 nan 8.280 nan 0.000 0.554 82 K N 2.816 122.487 120.400 -1.215 0.000 2.550 82 K HA 0.212 4.531 4.320 -0.001 0.000 0.252 82 K C -0.836 175.181 176.600 -0.972 0.000 0.943 82 K CA -0.573 55.103 56.287 -1.020 0.000 0.806 82 K CB 2.298 33.964 32.500 -1.390 0.000 1.289 82 K HN 0.700 nan 8.250 nan 0.000 0.435 83 E N 0.000 119.885 120.200 -0.525 0.000 2.725 83 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 83 E CA 0.000 56.240 56.400 -0.267 0.000 0.976 83 E CB 0.000 29.623 29.700 -0.127 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440